#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:06 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4339566
loop_
_publ_author_name
'Vougo-Zanda, Marie'
'Wang, Xiqu'
'Jacobson, Allan J.'
_publ_section_title
;
 Influence of ligand geometry on the formation of In-O chains in
 metal-oxide organic frameworks (MOOFs).
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8819
_journal_page_last               8824
_journal_paper_doi               10.1021/ic701126t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C12 H9 In O6'
_chemical_formula_weight         364.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3393(19)
_cell_length_b                   7.4473(12)
_cell_length_c                   6.0339(10)
_cell_measurement_temperature    293
_cell_volume                     554.48(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Bruker-ApexII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3205
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   Bruker-Saint
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0193P)²+0.1867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0349
_reflns_number_gt                1286
_reflns_number_total             1286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701126t-file003.cif
_cod_data_source_block           a822t
_cod_original_sg_symbol_H-M      Pmc21
_cod_database_code               4339566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.5000 0.158307(18) 0.98670(3) 0.01662(6) Uani 1 2 d S
O1 O 0.5000 -0.0886(3) 0.8218(3) 0.0219(4) Uani 1 2 d SD
O2 O 0.68944(14) 0.1383(2) 1.0080(9) 0.0351(6) Uani 1 1 d .
O3 O 0.61259(12) 0.2641(3) 0.7233(4) 0.0355(4) Uani 1 1 d .
O4 O 0.5000 0.4387(3) 1.1065(5) 0.0379(6) Uani 1 2 d SD
C1 C 0.69798(17) 0.2068(3) 0.8212(4) 0.0259(4) Uani 1 1 d .
C2 C 0.80361(16) 0.2274(3) 0.7063(4) 0.0224(4) Uani 1 1 d .
C3 C 0.80448(14) 0.3008(3) 0.4887(10) 0.0277(4) Uani 1 1 d .
H3 H 0.7394 0.3275 0.4183 0.033 Uiso 1 1 calc R
C4 C 0.9001(2) 0.3322(3) 0.3833(5) 0.0264(5) Uani 1 1 d .
H4 H 0.8997 0.3797 0.2407 0.032 Uiso 1 1 calc R
C5 C 1.0000 0.2934(3) 0.4879(13) 0.0216(4) Uani 1 2 d S
C6 C 1.0000 0.2155(4) 0.7036(5) 0.0195(5) Uani 1 2 d S
C7 C 0.89913(18) 0.1815(3) 0.8079(4) 0.0219(4) Uani 1 1 d .
H7 H 0.8977 0.1274 0.9469 0.026 Uiso 1 1 calc R
H1 H 0.5000 -0.179(4) 0.895(7) 0.033 Uiso 1 2 d SD
H2 H 0.4533(18) 0.506(3) 1.137(5) 0.033 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 In1 O1 104.02(5) 2_655 .
O1 In1 O4 85.31(10) 2_655 .
O1 In1 O4 170.68(10) . .
O1 In1 O3 140.37(5) 2_655 4_655
O1 In1 O3 88.40(7) . 4_655
O4 In1 O3 84.27(8) . 4_655
O1 In1 O3 140.37(5) 2_655 .
O1 In1 O3 88.40(7) . .
O4 In1 O3 84.27(8) . .
O3 In1 O3 76.14(9) 4_655 .
O1 In1 O2 86.05(13) 2_655 4_655
O1 In1 O2 88.30(9) . 4_655
O4 In1 O2 92.41(7) . 4_655
O3 In1 O2 56.39(12) 4_655 4_655
O3 In1 O2 132.48(14) . 4_655
O1 In1 O2 86.05(13) 2_655 .
O1 In1 O2 88.30(9) . .
O4 In1 O2 92.41(7) . .
O3 In1 O2 132.48(14) 4_655 .
O3 In1 O2 56.39(12) . .
O2 In1 O2 170.38(17) 4_655 .
O1 In1 C1 113.38(6) 2_655 .
O1 In1 C1 86.61(5) . .
O4 In1 C1 89.68(6) . .
O3 In1 C1 104.70(7) 4_655 .
O3 In1 C1 28.68(8) . .
O2 In1 C1 160.57(15) 4_655 .
O2 In1 C1 27.78(13) . .
O1 In1 C1 113.38(6) 2_655 4_655
O1 In1 C1 86.61(6) . 4_655
O4 In1 C1 89.68(6) . 4_655
O3 In1 C1 28.68(8) 4_655 4_655
O3 In1 C1 104.70(7) . 4_655
O2 In1 C1 27.78(13) 4_655 4_655
O2 In1 C1 160.57(15) . 4_655
C1 In1 C1 133.02(12) . 4_655
In1 O1 In1 132.82(11) 2_654 .
C1 O2 In1 90.50(19) . .
C1 O3 In1 93.74(16) . .
O2 C1 O3 119.1(2) . .
O2 C1 C2 122.7(2) . .
O3 C1 C2 118.2(2) . .
O2 C1 In1 61.72(12) . .
O3 C1 In1 57.57(12) . .
C2 C1 In1 173.97(17) . .
C7 C2 C3 120.13(19) . .
C7 C2 C1 121.3(2) . .
C3 C2 C1 118.52(19) . .
C4 C3 C2 120.3(3) . .
C3 C4 C5 120.8(3) . .
C4 C5 C4 121.3(6) . 4_755
C4 C5 C6 119.4(3) . .
C4 C5 C6 119.4(3) 4_755 .
C7 C6 C7 122.8(3) 4_755 .
C7 C6 C5 118.59(14) 4_755 .
C7 C6 C5 118.59(14) . .
C2 C7 C6 120.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.088(2) 2_655
In1 O1 2.091(2) .
In1 O4 2.210(2) .
In1 O3 2.2532(19) 4_655
In1 O3 2.2532(19) .
In1 O2 2.3458(18) 4_655
In1 O2 2.3458(18) .
In1 C1 2.664(2) .
In1 C1 2.664(2) 4_655
O1 In1 2.088(2) 2_654
O2 C1 1.242(6) .
O3 C1 1.281(3) .
C1 C2 1.484(3) .
C2 C7 1.372(3) .
C2 C3 1.422(6) .
C3 C4 1.360(4) .
C4 C5 1.415(4) .
C5 C4 1.415(4) 4_755
C5 C6 1.425(8) .
C6 C7 1.418(3) 4_755
C6 C7 1.418(3) .
